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	hartrees
Energy at 0K	-420.976099
Energy at 298.15K	-420.983172
HF Energy	-420.976099
Nuclear repulsion energy	405.342225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3621	92.21
2	A'	3216	3105	2.22
3	A'	3208	3097	5.02
4	A'	3195	3085	11.89
5	A'	3186	3076	10.30
6	A'	3175	3065	0.38
7	A'	1788	1726	362.27
8	A'	1645	1588	18.48
9	A'	1623	1567	5.58
10	A'	1529	1476	1.34
11	A'	1487	1436	16.19
12	A'	1367	1320	111.02
13	A'	1356	1309	7.38
14	A'	1340	1293	2.12
15	A'	1214	1172	47.39
16	A'	1191	1150	117.82
17	A'	1190	1149	65.37
18	A'	1118	1079	34.21
19	A'	1091	1053	129.28
20	A'	1049	1012	20.96
21	A'	1023	987	0.32
22	A'	777	750	7.95
23	A'	642	620	47.57
24	A'	635	613	0.59
25	A'	499	482	6.21
26	A'	385	372	4.79
27	A'	217	210	1.40
28	A"	1006	971	0.05
29	A"	990	955	0.06
30	A"	950	917	1.31
31	A"	866	836	0.04
32	A"	810	782	0.36
33	A"	725	700	140.05
34	A"	684	660	0.70
35	A"	586	566	72.88
36	A"	426	411	8.78
37	A"	411	397	0.78
38	A"	156	151	0.67
39	A"	59	57	0.94

Atom	x (Å)	y (Å)
C1	0.000	0.226
C2	1.286	-0.320
C3	1.452	-1.697
C4	0.338	-2.533
C5	-0.944	-1.991
C6	-1.117	-0.614
C7	-0.132	1.691
O8	0.800	2.473
O9	-1.431	2.099
H10	2.138	0.346
H11	2.449	-2.120
H12	0.469	-3.608
H13	-1.809	-2.643
H14	-2.109	-0.183
H15	-1.386	3.065

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3972	2.4101	2.7800	2.4103	1.3981	1.4702	2.3845	2.3567	2.1414	3.3915	3.8634	3.3920	2.1482	3.1592
C2	1.3972		1.3869	2.4070	2.7864	2.4210	2.4609	2.8349	3.6378	1.0819	2.1427	3.3877	3.8693	3.3973	4.3131
C3	2.4101	1.3869		1.3923	2.4136	2.7881	3.7401	4.2206	4.7668	2.1556	1.0829	2.1486	3.3949	3.8689	5.5441
C4	2.7800	2.4070	1.3923		1.3917	2.4084	4.2498	5.0269	4.9584	3.3955	2.1507	1.0834	2.1496	3.3921	5.8577
C5	2.4103	2.7864	2.4136	1.3917		1.3883	3.7704	4.7927	4.1195	3.8681	3.3950	2.1477	1.0829	2.1506	5.0759
C6	1.3981	2.4210	2.7881	2.4084	1.3883		2.5063	3.6338	2.7313	3.3940	3.8710	3.3889	2.1437	1.0808	3.6890
C7	1.4702	2.4609	3.7401	4.2498	3.7704	2.5063		1.2172	1.3609	2.6388	4.6027	5.3331	4.6467	2.7236	1.8605
O8	2.3845	2.8349	4.2206	5.0269	4.7927	3.6338	1.2172		2.2620	2.5123	4.8796	6.0900	5.7427	3.9393	2.2657
O9	2.3567	3.6378	4.7668	4.9584	4.1195	2.7313	1.3609	2.2620		3.9760	5.7316	6.0156	4.7574	2.3814	0.9669
H10	2.1414	1.0819	2.1556	3.3955	3.8681	3.3940	2.6388	2.5123	3.9760		2.4857	4.2920	4.9510	4.2797	4.4515
H11	3.3915	2.1427	1.0829	2.1507	3.3950	3.8710	4.6027	4.8796	5.7316	2.4857		2.4762	4.2894	4.9518	6.4494
H12	3.8634	3.3877	2.1486	1.0834	2.1477	3.3889	5.3331	6.0900	6.0156	4.2920	2.4762		2.4744	4.2868	6.9268
H13	3.3920	3.8693	3.3949	2.1496	1.0829	2.1437	4.6467	5.7427	4.7574	4.9510	4.2894	2.4744		2.4777	5.7238
H14	2.1482	3.3973	3.8689	3.3921	2.1506	1.0808	2.7236	3.9393	2.3814	4.2797	4.9518	4.2868	2.4777		3.3280
H15	3.1592	4.3131	5.5441	5.8577	5.0759	3.6890	1.8605	2.2657	0.9669	4.4515	6.4494	6.9268	5.7238	3.3280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.911	C1	C2	H10	118.934
C1	C6	C5	119.774	C1	C6	H14	119.584
C1	C7	O8	124.800	C1	C7	O9	112.643
C2	C1	C6	120.012	C2	C1	C7	118.211
C2	C3	C4	120.009	C2	C3	H11	119.850
C3	C2	H10	121.155	C3	C4	C5	120.215
C3	C4	H12	119.907	C4	C3	H11	120.141
C4	C5	C6	120.079	C4	C5	H13	120.096
C5	C4	H12	119.878	C5	C6	H14	120.642
C6	C1	C7	121.777	C6	C5	H13	119.826
C7	O9	H15	104.857	O8	C7	O9	122.557

All results from a given calculation for C₆H₅COOH (benzoic acid)

using model chemistry: B3LYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.096
2	C	-0.095
3	C	-0.092
4	C	-0.092
5	C	-0.090
6	C	-0.074
7	C	0.205
8	O	-0.318
9	O	-0.287
10	H	0.148
11	H	0.119
12	H	0.119
13	H	0.119
14	H	0.143
15	H	0.291

	x	y	z	Total
	-1.169	-1.719	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	13.586	-0.255	0.000
y	-0.255	16.801	0.000
z	0.000	0.000	6.612

<r²>	329.522
(<r²>)^1/2	18.153

All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₆H₅COOH (benzoic acid)